Compound Detail
CHEMBL4559349
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COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2C(=O)N(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)S(=O)(=O)c3cc(F)ccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL4559349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLBHSFORFYUATN-UWXQCODUSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
865.0
MW (Da)
4.55
ALogP
9
HBA
2
HBD
175.0
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.7
EC50 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Structural capsid protein CHEMBL2366504 | Kd | 6.7 | 6.295 | 200.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.42 | 5.42 | 3820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Structural capsid protein | Kd | = | 200.0 | nM | 6.7 | Binding affinity to HIV1 NL4-3 capsid protein monomer by SPR analysis | 32298111 |
| Structural capsid protein | Kd | = | 1300.0 | nM | 5.89 | Binding affinity to HIV1 NL4-3 capsid protein hexamer by SPR analysis | 32298111 |
| Human immunodeficiency virus 1 | EC50 | = | 3820.0 | nM | 5.42 | Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells assessed as... | 32298111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32298111 | 10.1021/acs.jmedchem.0c00015 | Structural capsid protein | 3 |
| 32298111 | 10.1021/acs.jmedchem.0c00015 | Human immunodeficiency virus 1 | 1 |
| 32298111 | 10.1021/acs.jmedchem.0c00015 | TZM | 1 |
| 32298111 | 10.1021/acs.jmedchem.0c00015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine